I am wondering why the problem occurs only at the largest volume, If the problem appears only at a +10% volume, what about the other volumes and for example +9% or +11% Is the charge density from dstart or extrpolated from +5% volume, in the latter case was this correctly converged or already faulty ?
As Laurence suspects, is the structure ok, at all ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [laurence.ma...@gmail.com] Gesendet: Freitag, 26. März 2021 16:30 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Error in parallel LAPW2 I took your file and initialized it, admittedly with a slightly different mixer. I had no problems, so it is hard to guess what your problem is. You need to look in *dayfile*, the output of the run (e.g. email if it was a remote job) or similar. Also look in the relevant case.output* for something wrong. Several additional comments: 1) Based upon a quick BVS analysis, your unit cell should be around 38.644993 17.954890 32.663086 (-17 relative to your +10). I think using -10 to +10 is too large, and you should start with a more sensible estimate such as the BVS. 2) The number of k-points should roughly scale as 1/Volume. If I assume 1000 for a small 4x4x4 Angstrom cell then for your cell it should be about 16. 3) Why do you only have P-1? Is this based upon some refinement with low symmetry (that may be wrong) or what? I expect that the structure has higher symmetry. I have seen (too) many people on this list recently using P1 or P-1 cells, which are in most cases going to be wrong. On Fri, Mar 26, 2021 at 1:39 AM Anupriya Nyayban <mamani...@gmail.com<mailto:mamani...@gmail.com>> wrote: Dear Prof. Blaha, Previously, I have followed the steps as: deleted the case.struct file copied the struct file for +10 as case.struct x dstart run_lapw -I -fc 10.0 -p And, I have got the message as "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1" at the first cycle. Now, I have created a new case directory and saved the +10.struct as case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150. The same message could be seen at the beginning when ""run_lapw -p -fc 10.0" has been executed. Here, the struct file for +10 is attached below. On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <mamani...@gmail.com<mailto:mamani...@gmail.com>> wrote: Dear Prof. Blaha, Thank you very much for the help!! First, I have activated both min and run_lapw in optimize.job to find the energy of the relaxed one, and could realize the serious mistake now. Second, yes, the calculation crashes in the first cycle for +10. Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the following message at the first cycle: "forrtl: severe (67): input statement requires too much data, unit 10, file/case/./case.vector_1". May I find the volume optimization with a smaller RKmax value to avoid the large data error and later I can have scf with the optimized lattice parameters. converged RKmax and Kmesh? On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban <mamani...@gmail.com<mailto:mamani...@gmail.com>> wrote: Dear experts and users, In addition to the above information, I want to mention that commands used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150 respectively. The energy versus volume graph (fitted to Murnaghan equation of state) looks very different from the usual. I am not getting any idea why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10% of change in volume. I need your valuable suggestions to proceed with the calculation. On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban <mamani...@gmail.com<mailto:mamani...@gmail.com>> wrote: Dear experts and users, I was calculating the volume optimization in parallel (with 8 cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro which states "error in parallel lapw2". The scf calculations have been completed for the volume changes of -10, -5, 0, 5%. Looking forward for your suggestion. If you need any additional information please let me know. Thank you in advance. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BZkxzKUPKVo8jz9msZ6emZ3TYR4PAsBxIM1BKkIHi62PXxywzRUjAfafZYmYaitVWdQnQw$ SEARCH the MAILING-LIST at: https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BZkxzKUPKVo8jz9msZ6emZ3TYR4PAsBxIM1BKkIHi62PXxywzRUjAfafZYmYaisqZXCsew$ -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu/> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
